Ritonavir
C37H48N6O5S2
155213-67-5 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  50 53 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.0917 4.0011 0.0 0 CFG=2
M  V30 2 C 11.8617 2.6674 0.0 0
M  V30 3 C 9.5517 4.0011 0.0 0
M  V30 4 N 11.8617 5.3347 0.0 0
M  V30 5 C 8.7817 5.3347 0.0 0 CFG=2
M  V30 6 C 11.0917 6.6685 0.0 0
M  V30 7 C 7.2417 5.3347 0.0 0 CFG=1
M  V30 8 O 8.9160 6.8689 0.0 0
M  V30 9 C 11.8617 8.0021 0.0 0 CFG=2
M  V30 10 O 9.6960 7.3193 0.0 0
M  V30 11 C 6.4717 4.0011 0.0 0
M  V30 12 N 6.4717 6.6685 0.0 0
M  V30 13 N 13.4017 8.0021 0.0 0
M  V30 14 C 11.0917 9.3358 0.0 0
M  V30 15 C 4.9317 6.6685 0.0 0
M  V30 16 C 14.1717 9.3358 0.0 0
M  V30 17 C 11.8617 10.6696 0.0 0
M  V30 18 C 9.5517 9.3358 0.0 0
M  V30 19 O 4.1617 8.0021 0.0 0
M  V30 20 O 4.1617 5.3347 0.0 0
M  V30 21 N 15.7117 9.3358 0.0 0
M  V30 22 O 13.4017 10.6694 0.0 0
M  V30 23 C 2.6217 8.0021 0.0 0
M  V30 24 C 16.4817 10.6694 0.0 0
M  V30 25 C 16.4817 8.0021 0.0 0
M  V30 26 C 21.6375 12.3446 0.0 0
M  V30 27 C 21.4764 13.8763 0.0 0
M  V30 28 C 23.0443 11.7183 0.0 0
M  V30 29 C 13.4017 2.6674 0.0 0
M  V30 30 C 14.1717 1.3338 0.0 0
M  V30 31 C 14.1717 4.0011 0.0 0
M  V30 32 C 15.7117 1.3338 0.0 0
M  V30 33 C 15.7117 4.0011 0.0 0
M  V30 34 C 16.4817 2.6674 0.0 0
M  V30 35 C 7.2417 2.6674 0.0 0
M  V30 36 C 6.4717 1.3338 0.0 0
M  V30 37 C 8.7817 2.6674 0.0 0
M  V30 38 C 7.2417 0.0000 0.0 0
M  V30 39 C 9.5517 1.3338 0.0 0
M  V30 40 C 8.7817 0.0000 0.0 0
M  V30 41 C 1.8517 9.3358 0.0 0
M  V30 42 C 0.3202 9.4969 0.0 0
M  V30 43 S 2.4782 10.7427 0.0 0
M  V30 44 N 0.0000 11.0031 0.0 0
M  V30 45 C 1.3336 11.7731 0.0 0
M  V30 46 C 18.0217 10.6694 0.0 0
M  V30 47 N 18.9269 11.9154 0.0 0
M  V30 48 C 18.9269 9.4236 0.0 0
M  V30 49 C 20.3916 11.4394 0.0 0
M  V30 50 S 20.3916 9.8994 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2 CFG=1
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 29
M  V30 5 1 3 5
M  V30 6 1 4 6
M  V30 7 1 5 7
M  V30 8 1 5 8 CFG=1
M  V30 9 1 6 9
M  V30 10 2 6 10
M  V30 11 1 7 11 CFG=3
M  V30 12 1 7 12
M  V30 13 1 9 13
M  V30 14 1 9 14 CFG=3
M  V30 15 1 11 35
M  V30 16 1 12 15
M  V30 17 1 13 16
M  V30 18 1 14 17
M  V30 19 1 14 18
M  V30 20 1 15 19
M  V30 21 2 15 20
M  V30 22 1 16 21
M  V30 23 2 16 22
M  V30 24 1 19 23
M  V30 25 1 21 24
M  V30 26 1 21 25
M  V30 27 1 23 41
M  V30 28 1 24 46
M  V30 29 1 26 27
M  V30 30 1 26 28
M  V30 31 1 26 49
M  V30 32 2 29 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 2 31 33
M  V30 36 2 32 34
M  V30 37 1 33 34
M  V30 38 2 35 36
M  V30 39 1 35 37
M  V30 40 1 36 38
M  V30 41 2 37 39
M  V30 42 2 38 40
M  V30 43 1 39 40
M  V30 44 2 41 42
M  V30 45 1 41 43
M  V30 46 1 42 44
M  V30 47 1 43 45
M  V30 48 2 44 45
M  V30 49 1 46 47
M  V30 50 2 46 48
M  V30 51 2 47 49
M  V30 52 1 48 50
M  V30 53 1 49 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 1 5 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
155213-67-5

> <cas.index.name>
2,7,10,12-Tetraazatridecanoic acid, 4-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,4S,6S,9S)-

> <molecular.formula>
C37H48N6O5S2

> <molecular.weight>
720.95

> <boiling.point.predicted>
947.0±65.0 °C    Press: 760 Torr

> <density.predicted>
1.239±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.47±0.46    Most Acidic Temp: 25 °C

$$$$
